ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H27NO6S — CID 6026368

IUPACethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C24H27NO6S/c1-4-30-24(28)22-18-11-5-15(2)13-19(18)32-23(22)25-20(26)14-31-21(27)12-8-16-6-9-17(29-3)10-7-16/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,25,26)/b12-8+
InChIKeyPKEPHGNZHOYVDD-XYOKQWHBSA-N
MW457.55 g/mol
LogP4.25
Rot. Bonds8

About ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6026368) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6026368
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Nameethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C24H27NO6S/c1-4-30-24(28)22-18-11-5-15(2)13-19(18)32-23(22)25-20(26)14-31-21(27)12-8-16-6-9-17(29-3)10-7-16/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,25,26)/b12-8+
InChIKeyPKEPHGNZHOYVDD-XYOKQWHBSA-N
XLogP4.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6017224
ethyl (6S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1102074
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861129
methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4219794
ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5217591
ethyl 2-[[2-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6018427
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6218816
propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3647375
ethyl 2-[[2-(4-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792213
ethyl (6S)-2-[[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2450586
ethyl 2-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6022392
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6026368) is ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC)cc2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PKEPHGNZHOYVDD-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-4-30-24(28)22-18-11-5-15(2)13-19(18)32-23(22)25-20(26)14-31-21(27)12-8-16-6-9-17(29-3)10-7-16/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,25,26)/b12-8+.
What are the key properties of ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6026368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).